Multiwfn forum / DCT indices

Re: DCT indices

dummy@example.com (may01dz) — Sat, 26 Mar 2022 13:42:50 +0000

OK, thank you very much

Re: DCT indices

dummy@example.com (sobereva) — Sat, 26 Mar 2022 10:06:08 +0000

may01dz wrote:

thanks...but, it is D index in the Multiwfn screen output?

Yes

Re: DCT indices

dummy@example.com (may01dz) — Sat, 26 Mar 2022 09:04:59 +0000

thanks...but, it is D index in the Multiwfn screen output?

sobereva wrote:

This index can be calculated both via hole-electron analysis and based on grid data of electron density difference (between ground and excited states). For the former case, see Section 4.18.1 of Multiwfn manual for example, for the latter case, see Section 4.18.3. The former is more convenient and usually more recommended.

Re: DCT indices

dummy@example.com (sobereva) — Sat, 26 Mar 2022 08:44:05 +0000

This index can be calculated both via hole-electron analysis and based on grid data of electron density difference (between ground and excited states). For the former case, see Section 4.18.1 of Multiwfn manual for example, for the latter case, see Section 4.18.3. The former is more convenient and usually more recommended.

DCT indices

dummy@example.com (may01dz) — Sat, 26 Mar 2022 08:18:29 +0000

Hello.
How can I use the multiwfn program to calculate the DCT index?
Thank you so much